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- W4280497600 endingPage "111995" @default.
- W4280497600 startingPage "111995" @default.
- W4280497600 abstract "Porphyrin with atomic-level thickness and uniform pore size hasn't yet been studied for the separation of gas molecules, especially for proton isotopes. Herein, we Computationally designed O, S, and Se doped hetero-porphyrin to evaluate its kinetic energy barrier and molecular level insight of the permeation pathway for protium ion and relevant isotopes. Zero-point energy (ZPE) for protium ion isotopes was observed at the transition state while Arrhenius equation has been used to calculate the tunneling ratio of H+/D+ and H+/T+. Among all investigated hetero-porphyrins, O–O doped derivative provided the most valuable results with tunneling ratio of 23 and 30 respectively with no energy barrier." @default.
- W4280497600 created "2022-05-22" @default.
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- W4280497600 creator A5087083444 @default.
- W4280497600 date "2022-07-01" @default.
- W4280497600 modified "2023-09-26" @default.
- W4280497600 title "Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study" @default.
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- W4280497600 cites W1986779492 @default.
- W4280497600 cites W1986782919 @default.
- W4280497600 cites W1987540468 @default.
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- W4280497600 cites W1992679438 @default.
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- W4280497600 cites W2004983112 @default.
- W4280497600 cites W2005096528 @default.
- W4280497600 cites W2006442400 @default.
- W4280497600 cites W2007143012 @default.
- W4280497600 cites W2010922597 @default.
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- W4280497600 cites W2022012702 @default.
- W4280497600 cites W2022336433 @default.
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- W4280497600 cites W2329970962 @default.
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- W4280497600 doi "https://doi.org/10.1016/j.micromeso.2022.111995" @default.
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